tert-butyl 4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-3,6-dihydro-2H-pyridine-1-carboxylate;ethyl 8-bromo-5-[(5-fluoro-2,3-dihydro-1-benzofuran-4-yl)methylamino]imidazo[1,2-c]pyrimidine-2-carboxylate;5-[(5-fluoro-2,3-dihydro-1-benzofuran-4-yl)methylamino]-8-[4-[(2-methylpropan-2-yl)oxycarbonyl]piperazin-1-yl]imidazo[1,2-c]pyrimidine-2-carboxylic acid;5-[(5-fluoro-2,3-dihydro-1-benzofuran-4-yl)methylamino]-8-piperidin-1-ylimidazo[1,2-c]pyrimidine-2-carbonitrile

C80H94BBrF3N17O13 — CID 157393449

About tert-butyl 4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-3,6-dihydro-2H-pyridine-1-carboxylate;ethyl 8-bromo-5-[(5-fluoro-2,3-dihydro-1-benzofuran-4-yl)methylamino]imidazo[1,2-c]pyrimidine-2-carboxylate;5-[(5-fluoro-2,3-dihydro-1-benzofuran-4-yl)methylamino]-8-[4-[(2-methylpropan-2-yl)oxycarbonyl]piperazin-1-yl]imidazo[1,2-c]pyrimidine-2-carboxylic acid;5-[(5-fluoro-2,3-dihydro-1-benzofuran-4-yl)methylamino]-8-piperidin-1-ylimidazo[1,2-c]pyrimidine-2-carbonitrile

tert-butyl 4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-3,6-dihydro-2H-pyridine-1-carboxylate;ethyl 8-bromo-5-[(5-fluoro-2,3-dihydro-1-benzofuran-4-yl)methylamino]imidazo[1,2-c]pyrimidine-2-carboxylate;5-[(5-fluoro-2,3-dihydro-1-benzofuran-4-yl)methylamino]-8-[4-[(2-methylpropan-2-yl)oxycarbonyl]piperazin-1-yl]imidazo[1,2-c]pyrimidine-2-carboxylic acid;5-[(5-fluoro-2,3-dihydro-1-benzofuran-4-yl)methylamino]-8-piperidin-1-ylimidazo[1,2-c]pyrimidine-2-carbonitrile (PubChem CID 157393449) has the molecular formula C80H94BBrF3N17O13 and a molecular weight of 1649.45 g/mol. Its IUPAC name is tert-butyl 4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-3,6-dihydro-2H-pyridine-1-carboxylate;ethyl 8-bromo-5-[(5-fluoro-2,3-dihydro-1-benzofuran-4-yl)methylamino]imidazo[1,2-c]pyrimidine-2-carboxylate;5-[(5-fluoro-2,3-dihydro-1-benzofuran-4-yl)methylamino]-8-[4-[(2-methylpropan-2-yl)oxycarbonyl]piperazin-1-yl]imidazo[1,2-c]pyrimidine-2-carboxylic acid;5-[(5-fluoro-2,3-dihydro-1-benzofuran-4-yl)methylamino]-8-piperidin-1-ylimidazo[1,2-c]pyrimidine-2-carbonitrile.

Molecular Properties

• Compound Name: tert-butyl 4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-3,6-dihydro-2H-pyridine-1-carboxylate;ethyl 8-bromo-5-[(5-fluoro-2,3-dihydro-1-benzofuran-4-yl)methylamino]imidazo[1,2-c]pyrimidine-2-carboxylate;5-[(5-fluoro-2,3-dihydro-1-benzofuran-4-yl)methylamino]-8-[4-[(2-methylpropan-2-yl)oxycarbonyl]piperazin-1-yl]imidazo[1,2-c]pyrimidine-2-carboxylic acid;5-[(5-fluoro-2,3-dihydro-1-benzofuran-4-yl)methylamino]-8-piperidin-1-ylimidazo[1,2-c]pyrimidine-2-carbonitrile
• PubChem CID: 157393449
• Molecular Formula: C80H94BBrF3N17O13
• Molecular Weight: 1649.45 g/mol
• Exact Mass: 1647.64
• IUPAC Name: tert-butyl 4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-3,6-dihydro-2H-pyridine-1-carboxylate;ethyl 8-bromo-5-[(5-fluoro-2,3-dihydro-1-benzofuran-4-yl)methylamino]imidazo[1,2-c]pyrimidine-2-carboxylate;5-[(5-fluoro-2,3-dihydro-1-benzofuran-4-yl)methylamino]-8-[4-[(2-methylpropan-2-yl)oxycarbonyl]piperazin-1-yl]imidazo[1,2-c]pyrimidine-2-carboxylic acid;5-[(5-fluoro-2,3-dihydro-1-benzofuran-4-yl)methylamino]-8-piperidin-1-ylimidazo[1,2-c]pyrimidine-2-carbonitrile
• SMILES: CC(C)(C)OC(=O)N1CC=C(B2OC(C)(C)C(C)(C)O2)CC1.CC(C)(C)OC(=O)N1CCN(c2cnc(NCc3c(F)ccc4c3CCO4)n3cc(C(=O)O)nc23)CC1.CCOC(=O)c1cn2c(NCc3c(F)ccc4c3CCO4)ncc(Br)c2n1.N#Cc1cn2c(NCc3c(F)ccc4c3CCO4)ncc(N3CCCCC3)c2n1
• InChI: InChI=1S/C25H29FN6O5.C21H21FN6O.C18H16BrFN4O3.C16H28BNO4/c1-25(2,3)37-24(35)31-9-7-30(8-10-31)19-13-28-23(32-14-18(22(33)34)29-21(19)32)27-12-16-15-6-11-36-20(15)5-4-17(16)26;22-17-4-5-19-15(6-9-29-19)16(17)11-24-21-25-12-18(27-7-2-1-3-8-27)20-26-14(10-23)13-28(20)21;1-2-26-17(25)14-9-24-16(23-14)12(19)8-22-18(24)21-7-11-10-5-6-27-15(10)4-3-13(11)20;1-14(2,3)20-13(19)18-10-8-12(9-11-18)17-21-15(4,5)16(6,7)22-17/h4-5,13-14H,6-12H2,1-3H3,(H,27,28)(H,33,34);4-5,12-13H,1-3,6-9,11H2,(H,24,25);3-4,8-9H,2,5-7H2,1H3,(H,21,22);8H,9-11H2,1-7H3
• InChIKey: BMHDZMZRBMLHSS-UHFFFAOYSA-N
• XLogP: 12.99
• TPSA: 325.76 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 27
• Rotatable Bonds: 15
• Heavy Atoms: 115
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1649.45
LogP ≤ 5	12.99
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	27

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'heavy_metal', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-3,6-dihydro-2H-pyridine-1-carboxylate;ethyl 8-bromo-5-[(5-fluoro-2,3-dihydro-1-benzofuran-4-yl)methylamino]imidazo[1,2-c]pyrimidine-2-carboxylate;5-[(5-fluoro-2,3-dihydro-1-benzofuran-4-yl)methylamino]-8-[4-[(2-methylpropan-2-yl)oxycarbonyl]piperazin-1-yl]imidazo[1,2-c]pyrimidine-2-carboxylic acid;5-[(5-fluoro-2,3-dihydro-1-benzofuran-4-yl)methylamino]-8-piperidin-1-ylimidazo[1,2-c]pyrimidine-2-carbonitrile?

The IUPAC name of tert-butyl 4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-3,6-dihydro-2H-pyridine-1-carboxylate;ethyl 8-bromo-5-[(5-fluoro-2,3-dihydro-1-benzofuran-4-yl)methylamino]imidazo[1,2-c]pyrimidine-2-carboxylate;5-[(5-fluoro-2,3-dihydro-1-benzofuran-4-yl)methylamino]-8-[4-[(2-methylpropan-2-yl)oxycarbonyl]piperazin-1-yl]imidazo[1,2-c]pyrimidine-2-carboxylic acid;5-[(5-fluoro-2,3-dihydro-1-benzofuran-4-yl)methylamino]-8-piperidin-1-ylimidazo[1,2-c]pyrimidine-2-carbonitrile (CID 157393449) is tert-butyl 4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-3,6-dihydro-2H-pyridine-1-carboxylate;ethyl 8-bromo-5-[(5-fluoro-2,3-dihydro-1-benzofuran-4-yl)methylamino]imidazo[1,2-c]pyrimidine-2-carboxylate;5-[(5-fluoro-2,3-dihydro-1-benzofuran-4-yl)methylamino]-8-[4-[(2-methylpropan-2-yl)oxycarbonyl]piperazin-1-yl]imidazo[1,2-c]pyrimidine-2-carboxylic acid;5-[(5-fluoro-2,3-dihydro-1-benzofuran-4-yl)methylamino]-8-piperidin-1-ylimidazo[1,2-c]pyrimidine-2-carbonitrile.

What is the SMILES notation for tert-butyl 4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-3,6-dihydro-2H-pyridine-1-carboxylate;ethyl 8-bromo-5-[(5-fluoro-2,3-dihydro-1-benzofuran-4-yl)methylamino]imidazo[1,2-c]pyrimidine-2-carboxylate;5-[(5-fluoro-2,3-dihydro-1-benzofuran-4-yl)methylamino]-8-[4-[(2-methylpropan-2-yl)oxycarbonyl]piperazin-1-yl]imidazo[1,2-c]pyrimidine-2-carboxylic acid;5-[(5-fluoro-2,3-dihydro-1-benzofuran-4-yl)methylamino]-8-piperidin-1-ylimidazo[1,2-c]pyrimidine-2-carbonitrile?

The canonical SMILES for tert-butyl 4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-3,6-dihydro-2H-pyridine-1-carboxylate;ethyl 8-bromo-5-[(5-fluoro-2,3-dihydro-1-benzofuran-4-yl)methylamino]imidazo[1,2-c]pyrimidine-2-carboxylate;5-[(5-fluoro-2,3-dihydro-1-benzofuran-4-yl)methylamino]-8-[4-[(2-methylpropan-2-yl)oxycarbonyl]piperazin-1-yl]imidazo[1,2-c]pyrimidine-2-carboxylic acid;5-[(5-fluoro-2,3-dihydro-1-benzofuran-4-yl)methylamino]-8-piperidin-1-ylimidazo[1,2-c]pyrimidine-2-carbonitrile is CC(C)(C)OC(=O)N1CC=C(B2OC(C)(C)C(C)(C)O2)CC1.CC(C)(C)OC(=O)N1CCN(c2cnc(NCc3c(F)ccc4c3CCO4)n3cc(C(=O)O)nc23)CC1.CCOC(=O)c1cn2c(NCc3c(F)ccc4c3CCO4)ncc(Br)c2n1.N#Cc1cn2c(NCc3c(F)ccc4c3CCO4)ncc(N3CCCCC3)c2n1.

What is the InChIKey of tert-butyl 4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-3,6-dihydro-2H-pyridine-1-carboxylate;ethyl 8-bromo-5-[(5-fluoro-2,3-dihydro-1-benzofuran-4-yl)methylamino]imidazo[1,2-c]pyrimidine-2-carboxylate;5-[(5-fluoro-2,3-dihydro-1-benzofuran-4-yl)methylamino]-8-[4-[(2-methylpropan-2-yl)oxycarbonyl]piperazin-1-yl]imidazo[1,2-c]pyrimidine-2-carboxylic acid;5-[(5-fluoro-2,3-dihydro-1-benzofuran-4-yl)methylamino]-8-piperidin-1-ylimidazo[1,2-c]pyrimidine-2-carbonitrile?

The InChIKey is BMHDZMZRBMLHSS-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H29FN6O5.C21H21FN6O.C18H16BrFN4O3.C16H28BNO4/c1-25(2,3)37-24(35)31-9-7-30(8-10-31)19-13-28-23(32-14-18(22(33)34)29-21(19)32)27-12-16-15-6-11-36-20(15)5-4-17(16)26;22-17-4-5-19-15(6-9-29-19)16(17)11-24-21-25-12-18(27-7-2-1-3-8-27)20-26-14(10-23)13-28(20)21;1-2-26-17(25)14-9-24-16(23-14)12(19)8-22-18(24)21-7-11-10-5-6-27-15(10)4-3-13(11)20;1-14(2,3)20-13(19)18-10-8-12(9-11-18)17-21-15(4,5)16(6,7)22-17/h4-5,13-14H,6-12H2,1-3H3,(H,27,28)(H,33,34);4-5,12-13H,1-3,6-9,11H2,(H,24,25);3-4,8-9H,2,5-7H2,1H3,(H,21,22);8H,9-11H2,1-7H3.

What are the key properties of tert-butyl 4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-3,6-dihydro-2H-pyridine-1-carboxylate;ethyl 8-bromo-5-[(5-fluoro-2,3-dihydro-1-benzofuran-4-yl)methylamino]imidazo[1,2-c]pyrimidine-2-carboxylate;5-[(5-fluoro-2,3-dihydro-1-benzofuran-4-yl)methylamino]-8-[4-[(2-methylpropan-2-yl)oxycarbonyl]piperazin-1-yl]imidazo[1,2-c]pyrimidine-2-carboxylic acid;5-[(5-fluoro-2,3-dihydro-1-benzofuran-4-yl)methylamino]-8-piperidin-1-ylimidazo[1,2-c]pyrimidine-2-carbonitrile?

tert-butyl 4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-3,6-dihydro-2H-pyridine-1-carboxylate;ethyl 8-bromo-5-[(5-fluoro-2,3-dihydro-1-benzofuran-4-yl)methylamino]imidazo[1,2-c]pyrimidine-2-carboxylate;5-[(5-fluoro-2,3-dihydro-1-benzofuran-4-yl)methylamino]-8-[4-[(2-methylpropan-2-yl)oxycarbonyl]piperazin-1-yl]imidazo[1,2-c]pyrimidine-2-carboxylic acid;5-[(5-fluoro-2,3-dihydro-1-benzofuran-4-yl)methylamino]-8-piperidin-1-ylimidazo[1,2-c]pyrimidine-2-carbonitrile has a molecular weight of 1649.45 g/mol, XLogP of 12.99, 15 rotatable bonds, 4 hydrogen bond donors, and 27 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl 4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-3,6-dihydro-2H-pyridine-1-carboxylate;ethyl 8-bromo-5-[(5-fluoro-2,3-dihydro-1-benzofuran-4-yl)methylamino]imidazo[1,2-c]pyrimidine-2-carboxylate;5-[(5-fluoro-2,3-dihydro-1-benzofuran-4-yl)methylamino]-8-[4-[(2-methylpropan-2-yl)oxycarbonyl]piperazin-1-yl]imidazo[1,2-c]pyrimidine-2-carboxylic acid;5-[(5-fluoro-2,3-dihydro-1-benzofuran-4-yl)methylamino]-8-piperidin-1-ylimidazo[1,2-c]pyrimidine-2-carbonitrile is sourced from PubChem (CID 157393449), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).